1-(2-methyl-4-{[2-(3-methylpyridin-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one

• ChemBase编号: 340555
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCCc1ncccc1C
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCCc1ncccc1C)C
• InChI: InChI=1S/C19H25N5O/c1-13-5-4-9-20-17(13)6-10-21-19-16-7-11-24(15(3)25)12-8-18(16)22-14(2)23-19/h4-5,9H,6-8,10-12H2,1-3H3,(H,21,22,23)
• InChIKey: POOOGYRYTVYITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methyl-4-{[2-(3-methylpyridin-2-yl)ethyl]amino}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethan-1-one
• IUPAC传统名: 1-(2-methyl-4-{[2-(3-methylpyridin-2-yl)ethyl]amino}-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl)ethanone
• 别名: 7-acetyl-2-methyl-N-[2-(3-methylpyridin-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

理论计算性质

JChem

• Acid pKa: 19.628675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78672624
• LogD (pH = 7.4): 1.6849163
• Log P: 1.706318
• 摩尔折射率: 99.8288 cm^3
• 极化性: 37.032032 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.19
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4